2-[(2S,3aR,7aS)-5-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole

C17H25N5S — CID 98777388

IUPAC2-[(2S,3aR,7aS)-5-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole
SMILESCC(C)N1CC[C@H]2[C@H](C[C@@H](Cn3cccn3)N2c2nccs2)C1
InChIInChI=1S/C17H25N5S/c1-13(2)20-8-4-16-14(11-20)10-15(12-21-7-3-5-19-21)22(16)17-18-6-9-23-17/h3,5-7,9,13-16H,4,8,10-12H2,1-2H3/t14-,15+,16+/m1/s1
InChIKeyOGTLILAARPQPOD-PMPSAXMXSA-N
MW331.49 g/mol
LogP2.72
Rot. Bonds4

About 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole

2-[(2S,3aR,7aS)-5-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole (PubChem CID 98777388) has the molecular formula C17H25N5S and a molecular weight of 331.49 g/mol. Its IUPAC name is 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(2S,3aR,7aS)-5-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole
PubChem CID98777388
Molecular FormulaC17H25N5S
Molecular Weight331.49 g/mol
Exact Mass331.18
IUPAC Name2-[(2S,3aR,7aS)-5-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole
SMILESCC(C)N1CC[C@H]2[C@H](C[C@@H](Cn3cccn3)N2c2nccs2)C1
InChIInChI=1S/C17H25N5S/c1-13(2)20-8-4-16-14(11-20)10-15(12-21-7-3-5-19-21)22(16)17-18-6-9-23-17/h3,5-7,9,13-16H,4,8,10-12H2,1-2H3/t14-,15+,16+/m1/s1
InChIKeyOGTLILAARPQPOD-PMPSAXMXSA-N
XLogP2.72
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole with MolForge

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Related Compounds

2-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 127022335
1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one
CID 97460228
2-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole
CID 98777389
2-[[(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole
CID 118739308
2-[(2S,3aR,7aS)-5-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 127022336
1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 127022841
1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 171693057
1-[(1-Cyclohexylpyrazol-4-YL)methyl]-4-(1,3-thiazol-2-YL)piperazine
CID 46980909
[2-(Pyrazol-1-ylmethyl)pyrrolidin-1-yl]-[1-(1,3-thiazol-2-yl)piperidin-3-yl]methanone
CID 53594796
3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,3-thiazol-2-ylmethyl)piperidine
CID 72841414
4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,3-thiazol-2-yl)piperidine
CID 72844029
4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,3-thiazol-2-ylmethyl)piperidine
CID 72853079

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole?
The IUPAC name of 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole (CID 98777388) is 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole.
What is the SMILES notation for 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole?
The canonical SMILES for 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole is CC(C)N1CC[C@H]2[C@H](C[C@@H](Cn3cccn3)N2c2nccs2)C1.
What is the InChIKey of 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole?
The InChIKey is OGTLILAARPQPOD-PMPSAXMXSA-N. The full InChI is InChI=1S/C17H25N5S/c1-13(2)20-8-4-16-14(11-20)10-15(12-21-7-3-5-19-21)22(16)17-18-6-9-23-17/h3,5-7,9,13-16H,4,8,10-12H2,1-2H3/t14-,15+,16+/m1/s1.
What are the key properties of 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole?
2-[(2S,3aR,7aS)-5-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole has a molecular weight of 331.49 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3aR,7aS)-5-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole is sourced from PubChem (CID 98777388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).